methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate

C19H12Cl2O5 — CID 54675941

IUPACmethyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate
SMILESCOC(=O)/C(=C1\OC(=O)C(c2cc(Cl)cc(Cl)c2)=C1O)c1ccccc1
InChIInChI=1S/C19H12Cl2O5/c1-25-18(23)15(10-5-3-2-4-6-10)17-16(22)14(19(24)26-17)11-7-12(20)9-13(21)8-11/h2-9,22H,1H3/b17-15-
InChIKeyCMZRRIONLSDQQH-ICFOKQHNSA-N
MW391.21 g/mol
LogP4.40
Rot. Bonds3

About methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate

methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate (PubChem CID 54675941) has the molecular formula C19H12Cl2O5 and a molecular weight of 391.21 g/mol. Its IUPAC name is methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate
PubChem CID54675941
Molecular FormulaC19H12Cl2O5
Molecular Weight391.21 g/mol
Exact Mass390.01
IUPAC Namemethyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate
SMILESCOC(=O)/C(=C1\OC(=O)C(c2cc(Cl)cc(Cl)c2)=C1O)c1ccccc1
InChIInChI=1S/C19H12Cl2O5/c1-25-18(23)15(10-5-3-2-4-6-10)17-16(22)14(19(24)26-17)11-7-12(20)9-13(21)8-11/h2-9,22H,1H3/b17-15-
InChIKeyCMZRRIONLSDQQH-ICFOKQHNSA-N
XLogP4.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate?
The IUPAC name of methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate (CID 54675941) is methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate.
What is the SMILES notation for methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate?
The canonical SMILES for methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate is COC(=O)/C(=C1\OC(=O)C(c2cc(Cl)cc(Cl)c2)=C1O)c1ccccc1.
What is the InChIKey of methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate?
The InChIKey is CMZRRIONLSDQQH-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H12Cl2O5/c1-25-18(23)15(10-5-3-2-4-6-10)17-16(22)14(19(24)26-17)11-7-12(20)9-13(21)8-11/h2-9,22H,1H3/b17-15-.
What are the key properties of methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate?
methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate has a molecular weight of 391.21 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[4-(3,5-dichlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate is sourced from PubChem (CID 54675941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).